REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bql_1_A DATA FIRST_RESID 1 DATA SEQUENCE KAFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAAHLS cSALLQDNIA DAVAAAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.571 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.221 0.000 1.064 2 A N 4.633 127.416 122.820 -0.062 0.000 2.253 2 A HA 0.587 4.909 4.320 0.005 0.000 0.316 2 A C -0.907 176.676 177.584 -0.002 0.000 1.327 2 A CA -0.496 51.558 52.037 0.028 0.000 0.917 2 A CB -0.203 18.812 19.000 0.025 0.000 1.162 2 A HN 0.490 8.640 8.150 -0.000 0.000 0.535 3 F N 1.381 121.332 119.950 0.001 0.000 2.459 3 F HA 0.194 4.724 4.527 0.004 0.000 0.346 3 F C 1.235 176.997 175.800 -0.065 0.000 1.128 3 F CA 0.665 58.631 58.000 -0.057 0.000 1.268 3 F CB 0.904 39.825 39.000 -0.133 0.000 1.161 3 F HN 0.545 8.845 8.300 -0.000 0.000 0.583 4 E N 2.295 122.554 120.200 0.098 0.000 2.313 4 E HA 0.151 4.504 4.350 0.005 0.000 0.272 4 E C 0.977 177.527 176.600 -0.084 0.000 1.038 4 E CA -0.530 55.886 56.400 0.026 0.000 0.863 4 E CB 1.331 31.036 29.700 0.008 0.000 1.060 4 E HN 0.603 8.963 8.360 -0.000 0.000 0.402 5 R N 1.579 121.996 120.500 -0.139 0.000 2.143 5 R HA -0.234 4.109 4.340 0.005 0.000 0.239 5 R C 1.887 178.067 176.300 -0.200 0.000 1.126 5 R CA 2.495 58.423 56.100 -0.286 0.000 0.927 5 R CB -0.425 29.846 30.300 -0.049 0.000 0.860 5 R HN 0.627 8.897 8.270 -0.000 0.000 0.433 6 c N 0.371 118.924 118.600 -0.079 0.000 2.435 6 c HA -0.025 4.548 4.570 0.005 0.000 0.279 6 c C 2.552 176.622 174.090 -0.034 0.000 1.321 6 c CA 0.711 57.013 56.329 -0.045 0.000 1.752 6 c CB -0.834 41.666 42.510 -0.016 0.000 1.959 6 c HN 0.664 8.894 8.230 -0.000 0.000 0.500 7 E N 0.829 121.024 120.200 -0.008 0.000 2.077 7 E HA -0.234 4.119 4.350 0.005 0.000 0.193 7 E C 2.070 178.709 176.600 0.065 0.000 0.989 7 E CA 1.131 57.564 56.400 0.055 0.000 0.800 7 E CB -0.201 29.558 29.700 0.099 0.000 0.746 7 E HN 0.528 8.888 8.360 -0.000 0.000 0.452 8 L N 0.990 122.195 121.223 -0.030 0.000 2.056 8 L HA -0.042 4.301 4.340 0.005 0.000 0.207 8 L C 2.345 179.072 176.870 -0.238 0.000 1.078 8 L CA 2.136 56.788 54.840 -0.313 0.000 0.749 8 L CB -0.694 40.996 42.059 -0.615 0.000 0.901 8 L HN 0.181 8.411 8.230 -0.000 0.000 0.433 9 A N -0.294 122.430 122.820 -0.160 0.000 1.908 9 A HA -0.231 4.092 4.320 0.005 0.000 0.218 9 A C 2.429 179.981 177.584 -0.052 0.000 1.181 9 A CA 1.914 53.903 52.037 -0.081 0.000 0.627 9 A CB -0.562 18.419 19.000 -0.033 0.000 0.818 9 A HN 0.525 8.675 8.150 -0.000 0.000 0.445 10 R N -1.206 119.270 120.500 -0.040 0.000 2.092 10 R HA -0.060 4.283 4.340 0.005 0.000 0.231 10 R C 2.231 178.512 176.300 -0.031 0.000 1.119 10 R CA 1.649 57.736 56.100 -0.021 0.000 0.970 10 R CB -0.623 29.674 30.300 -0.005 0.000 0.864 10 R HN 0.513 8.783 8.270 -0.000 0.000 0.440 11 T N 1.636 116.163 114.554 -0.045 0.000 2.777 11 T HA -0.058 4.295 4.350 0.005 0.000 0.266 11 T C 1.854 176.494 174.700 -0.100 0.000 1.040 11 T CA 0.965 63.033 62.100 -0.054 0.000 1.141 11 T CB -0.082 68.761 68.868 -0.041 0.000 0.868 11 T HN 0.125 8.365 8.240 -0.000 0.000 0.444 12 L N 0.536 121.677 121.223 -0.137 0.000 2.093 12 L HA -0.063 4.279 4.340 0.005 0.000 0.208 12 L C 2.672 179.474 176.870 -0.114 0.000 1.085 12 L CA 1.263 56.011 54.840 -0.153 0.000 0.755 12 L CB -0.446 41.525 42.059 -0.147 0.000 0.904 12 L HN 0.219 8.449 8.230 -0.000 0.000 0.435 13 K N 0.490 120.852 120.400 -0.062 0.000 2.026 13 K HA -0.219 4.103 4.320 0.005 0.000 0.208 13 K C 2.328 178.908 176.600 -0.034 0.000 1.048 13 K CA 1.331 57.600 56.287 -0.030 0.000 0.929 13 K CB -0.029 32.468 32.500 -0.006 0.000 0.713 13 K HN 0.054 8.304 8.250 -0.000 0.000 0.439 14 R N 0.399 120.877 120.500 -0.036 0.000 2.127 14 R HA -0.063 4.280 4.340 0.005 0.000 0.238 14 R C 1.683 177.957 176.300 -0.044 0.000 1.134 14 R CA 1.157 57.239 56.100 -0.030 0.000 0.975 14 R CB -0.075 30.211 30.300 -0.023 0.000 0.865 14 R HN 0.229 8.499 8.270 -0.000 0.000 0.447 15 L N -0.437 120.742 121.223 -0.075 0.000 2.612 15 L HA 0.214 4.557 4.340 0.005 0.000 0.230 15 L C 0.932 177.731 176.870 -0.119 0.000 1.140 15 L CA 0.374 55.153 54.840 -0.101 0.000 0.896 15 L CB 0.396 42.374 42.059 -0.135 0.000 1.065 15 L HN 0.455 8.685 8.230 -0.000 0.000 0.447 16 G N -0.336 108.417 108.800 -0.079 0.000 2.160 16 G HA2 -0.282 3.681 3.960 0.005 0.000 0.244 16 G HA3 -0.282 3.681 3.960 0.005 0.000 0.244 16 G C 0.797 175.669 174.900 -0.048 0.000 1.022 16 G CA 0.220 45.297 45.100 -0.038 0.000 0.741 16 G HN 0.146 8.436 8.290 -0.000 0.000 0.508 17 M N 0.029 119.547 119.600 -0.137 0.000 2.447 17 M HA 0.119 4.601 4.480 0.005 0.000 0.264 17 M C 0.956 177.323 176.300 0.110 0.000 1.095 17 M CA 0.320 55.487 55.300 -0.222 0.000 1.125 17 M CB -0.549 31.684 32.600 -0.611 0.000 1.389 17 M HN 0.265 8.555 8.290 -0.000 0.000 0.459 18 D N 1.291 121.757 120.400 0.111 0.000 2.356 18 D HA 0.276 4.919 4.640 0.005 0.000 0.272 18 D C 1.148 177.559 176.300 0.184 0.000 1.337 18 D CA 1.262 55.364 54.000 0.171 0.000 0.970 18 D CB -0.081 40.781 40.800 0.103 0.000 1.092 18 D HN 0.583 8.953 8.370 -0.000 0.000 0.516 19 G N 3.585 112.526 108.800 0.234 0.000 2.157 19 G HA2 -0.327 3.636 3.960 0.005 0.000 0.248 19 G HA3 -0.327 3.636 3.960 0.005 0.000 0.248 19 G C 0.249 175.256 174.900 0.179 0.000 0.979 19 G CA 0.070 45.265 45.100 0.159 0.000 0.650 19 G HN 0.590 8.880 8.290 -0.000 0.000 0.529 20 Y N 2.401 122.818 120.300 0.195 0.000 2.650 20 Y HA 0.356 4.909 4.550 0.005 0.000 0.331 20 Y C 1.547 177.528 175.900 0.135 0.000 1.165 20 Y CA 0.583 58.781 58.100 0.163 0.000 1.473 20 Y CB 0.339 38.913 38.460 0.190 0.000 1.224 20 Y HN 0.345 8.625 8.280 -0.000 0.000 0.533 21 R N 4.045 124.293 120.500 -0.420 0.000 3.641 21 R HA -0.211 4.132 4.340 0.005 0.000 0.286 21 R C 0.972 177.197 176.300 -0.125 0.000 1.153 21 R CA 0.987 56.921 56.100 -0.277 0.000 0.775 21 R CB -2.171 28.001 30.300 -0.213 0.000 1.215 21 R HN 1.436 9.706 8.270 -0.000 0.000 0.474 22 G N -0.411 108.341 108.800 -0.080 0.000 2.162 22 G HA2 -0.322 3.641 3.960 0.005 0.000 0.260 22 G HA3 -0.322 3.641 3.960 0.005 0.000 0.260 22 G C 0.249 175.113 174.900 -0.060 0.000 0.976 22 G CA 0.378 45.445 45.100 -0.055 0.000 0.655 22 G HN 0.419 8.709 8.290 -0.000 0.000 0.533 23 I N 2.453 122.990 120.570 -0.056 0.000 2.312 23 I HA 0.391 4.564 4.170 0.005 0.000 0.290 23 I C 1.173 177.281 176.117 -0.015 0.000 1.008 23 I CA -0.297 60.894 61.300 -0.181 0.000 1.226 23 I CB 1.479 39.154 38.000 -0.542 0.000 1.371 23 I HN 0.313 8.523 8.210 -0.000 0.000 0.468 24 S N 5.505 121.198 115.700 -0.013 0.000 2.600 24 S HA 0.114 4.587 4.470 0.005 0.000 0.265 24 S C 0.944 175.665 174.600 0.201 0.000 1.325 24 S CA -0.671 57.589 58.200 0.101 0.000 1.002 24 S CB 1.249 64.502 63.200 0.089 0.000 0.921 24 S HN 0.602 8.912 8.310 -0.000 0.000 0.554 25 L N 2.002 123.374 121.223 0.248 0.000 2.042 25 L HA 0.013 4.356 4.340 0.005 0.000 0.210 25 L C 2.661 179.686 176.870 0.258 0.000 1.076 25 L CA 2.389 57.405 54.840 0.295 0.000 0.749 25 L CB -1.703 40.461 42.059 0.175 0.000 0.893 25 L HN 0.961 9.191 8.230 -0.000 0.000 0.432 26 A N -0.603 122.337 122.820 0.201 0.000 1.948 26 A HA -0.257 4.066 4.320 0.005 0.000 0.220 26 A C 2.151 179.858 177.584 0.204 0.000 1.177 26 A CA 2.067 54.237 52.037 0.222 0.000 0.636 26 A CB -0.772 18.356 19.000 0.213 0.000 0.815 26 A HN 0.648 8.797 8.150 -0.000 0.000 0.449 27 N N -1.423 117.366 118.700 0.148 0.000 2.216 27 N HA -0.138 4.604 4.740 0.005 0.000 0.183 27 N C 1.586 177.122 175.510 0.042 0.000 1.017 27 N CA 1.229 54.352 53.050 0.122 0.000 0.861 27 N CB -0.321 38.180 38.487 0.023 0.000 0.986 27 N HN 0.778 9.159 8.380 -0.000 0.000 0.428 28 W N 1.048 122.361 121.300 0.021 0.000 2.388 28 W HA 0.053 4.715 4.660 0.004 0.000 0.294 28 W C 2.342 178.903 176.519 0.070 0.000 1.212 28 W CA 0.102 57.438 57.345 -0.014 0.000 1.271 28 W CB -0.092 29.352 29.460 -0.028 0.000 1.126 28 W HN -0.011 8.169 8.180 -0.000 0.000 0.535 29 M N -0.885 118.884 119.600 0.282 0.000 2.132 29 M HA -0.176 4.307 4.480 0.005 0.000 0.263 29 M C 2.191 178.479 176.300 -0.020 0.000 1.065 29 M CA 1.139 56.551 55.300 0.188 0.000 1.122 29 M CB -1.874 30.848 32.600 0.202 0.000 1.365 29 M HN 0.181 8.471 8.290 -0.000 0.000 0.411 30 c N 0.663 119.114 118.600 -0.248 0.000 2.429 30 c HA -0.159 4.413 4.570 0.005 0.000 0.277 30 c C 2.834 176.886 174.090 -0.064 0.000 1.262 30 c CA 0.916 56.903 56.329 -0.571 0.000 1.733 30 c CB -1.233 41.084 42.510 -0.322 0.000 2.010 30 c HN 0.536 8.766 8.230 -0.000 0.000 0.483 31 L N 2.048 123.330 121.223 0.099 0.000 1.994 31 L HA 0.050 4.393 4.340 0.005 0.000 0.208 31 L C 2.656 179.555 176.870 0.049 0.000 1.071 31 L CA 2.715 57.620 54.840 0.107 0.000 0.745 31 L CB -0.960 41.077 42.059 -0.038 0.000 0.892 31 L HN 0.331 8.561 8.230 -0.000 0.000 0.431 32 A N -0.431 122.449 122.820 0.100 0.000 1.933 32 A HA -0.271 4.052 4.320 0.005 0.000 0.218 32 A C 2.329 179.770 177.584 -0.240 0.000 1.175 32 A CA 2.027 54.044 52.037 -0.033 0.000 0.628 32 A CB -0.675 18.317 19.000 -0.014 0.000 0.814 32 A HN 0.519 8.669 8.150 -0.000 0.000 0.444 33 K N -0.779 119.364 120.400 -0.429 0.000 2.009 33 K HA -0.182 4.140 4.320 0.005 0.000 0.210 33 K C 1.571 177.686 176.600 -0.809 0.000 1.049 33 K CA 2.039 57.725 56.287 -1.002 0.000 0.929 33 K CB -0.590 31.344 32.500 -0.943 0.000 0.714 33 K HN 0.638 8.888 8.250 -0.000 0.000 0.440 34 W N 0.931 122.110 121.300 -0.203 0.000 2.518 34 W HA 0.060 4.721 4.660 0.002 0.000 0.273 34 W C 2.047 178.522 176.519 -0.074 0.000 1.247 34 W CA 0.124 57.400 57.345 -0.114 0.000 1.288 34 W CB 0.238 29.652 29.460 -0.077 0.000 1.107 34 W HN 0.107 8.287 8.180 -0.000 0.000 0.586 35 E N -0.301 119.939 120.200 0.068 0.000 2.086 35 E HA -0.089 4.264 4.350 0.005 0.000 0.190 35 E C 1.929 178.537 176.600 0.013 0.000 0.975 35 E CA 1.736 58.176 56.400 0.067 0.000 0.813 35 E CB -0.402 29.324 29.700 0.042 0.000 0.768 35 E HN 0.295 8.655 8.360 -0.000 0.000 0.457 36 S N -2.219 113.434 115.700 -0.079 0.000 2.817 36 S HA 0.321 4.793 4.470 0.005 0.000 0.262 36 S C 1.270 175.785 174.600 -0.141 0.000 1.051 36 S CA 0.466 58.619 58.200 -0.077 0.000 1.185 36 S CB 0.914 64.081 63.200 -0.055 0.000 1.152 36 S HN 0.233 8.543 8.310 -0.000 0.000 0.653 37 G N 1.375 109.992 108.800 -0.305 0.000 2.198 37 G HA2 -0.318 3.645 3.960 0.005 0.000 0.260 37 G HA3 -0.318 3.645 3.960 0.005 0.000 0.260 37 G C 0.272 175.003 174.900 -0.282 0.000 1.025 37 G CA 0.174 45.029 45.100 -0.409 0.000 0.769 37 G HN 0.962 9.252 8.290 -0.000 0.000 0.507 38 Y N -3.045 117.186 120.300 -0.116 0.000 4.272 38 Y HA -0.194 4.359 4.550 0.006 0.000 0.232 38 Y C 0.839 176.744 175.900 0.009 0.000 1.149 38 Y CA 0.433 58.479 58.100 -0.090 0.000 1.961 38 Y CB -2.223 36.219 38.460 -0.030 0.000 1.611 38 Y HN 0.665 8.945 8.280 -0.000 0.000 0.682 39 N N 0.825 119.578 118.700 0.088 0.000 2.425 39 N HA 0.287 5.030 4.740 0.005 0.000 0.268 39 N C 1.041 176.592 175.510 0.068 0.000 0.991 39 N CA 0.381 53.483 53.050 0.087 0.000 0.931 39 N CB 1.266 39.778 38.487 0.041 0.000 1.130 39 N HN 0.238 8.618 8.380 -0.000 0.000 0.493 40 T N 1.141 115.758 114.554 0.105 0.000 2.995 40 T HA -0.130 4.223 4.350 0.005 0.000 0.269 40 T C 1.293 176.041 174.700 0.080 0.000 1.091 40 T CA 0.898 63.050 62.100 0.087 0.000 1.128 40 T CB -0.106 68.836 68.868 0.124 0.000 0.891 40 T HN 0.700 8.940 8.240 -0.000 0.000 0.492 41 R N 1.379 121.921 120.500 0.071 0.000 2.334 41 R HA 0.624 4.966 4.340 0.005 0.000 0.220 41 R C 0.800 177.148 176.300 0.080 0.000 0.917 41 R CA -0.007 56.138 56.100 0.076 0.000 1.073 41 R CB -0.246 30.088 30.300 0.055 0.000 1.056 41 R HN 0.309 8.579 8.270 -0.000 0.000 0.506 42 A N 1.691 124.553 122.820 0.070 0.000 2.520 42 A HA 0.292 4.614 4.320 0.005 0.000 0.245 42 A C 0.182 177.807 177.584 0.068 0.000 1.072 42 A CA 0.354 52.425 52.037 0.058 0.000 0.761 42 A CB 0.138 19.163 19.000 0.041 0.000 1.004 42 A HN 0.518 8.668 8.150 -0.000 0.000 0.499 43 T N 0.009 114.583 114.554 0.033 0.000 2.893 43 T HA 0.623 4.975 4.350 0.005 0.000 0.293 43 T C -0.904 173.777 174.700 -0.032 0.000 1.027 43 T CA -0.874 61.203 62.100 -0.039 0.000 0.988 43 T CB 1.537 70.370 68.868 -0.059 0.000 1.043 43 T HN 0.670 8.910 8.240 -0.000 0.000 0.461 44 N N 1.202 119.863 118.700 -0.064 0.000 2.500 44 N HA 0.344 5.087 4.740 0.005 0.000 0.291 44 N C -1.948 173.567 175.510 0.008 0.000 1.092 44 N CA -0.693 52.357 53.050 0.000 0.000 0.890 44 N CB 1.238 39.739 38.487 0.023 0.000 1.466 44 N HN 0.760 9.140 8.380 -0.000 0.000 0.507 45 Y N 3.244 123.500 120.300 -0.074 0.000 2.316 45 Y HA 0.444 4.996 4.550 0.004 0.000 0.331 45 Y C -0.539 175.344 175.900 -0.029 0.000 1.083 45 Y CA -0.508 57.554 58.100 -0.064 0.000 1.206 45 Y CB 0.691 39.123 38.460 -0.047 0.000 1.195 45 Y HN 0.473 8.753 8.280 -0.000 0.000 0.497 46 N N 6.013 124.345 118.700 -0.613 0.000 2.589 46 N HA 0.241 4.984 4.740 0.005 0.000 0.232 46 N C 0.550 175.605 175.510 -0.759 0.000 1.015 46 N CA 0.345 53.114 53.050 -0.468 0.000 0.931 46 N CB 1.667 40.002 38.487 -0.253 0.000 1.150 46 N HN 0.896 9.276 8.380 -0.000 0.000 0.512 47 A N 2.416 124.895 122.820 -0.570 0.000 1.948 47 A HA -0.145 4.178 4.320 0.005 0.000 0.220 47 A C 2.083 179.549 177.584 -0.196 0.000 1.177 47 A CA 2.145 53.981 52.037 -0.336 0.000 0.636 47 A CB -0.803 18.178 19.000 -0.031 0.000 0.815 47 A HN 0.615 8.765 8.150 -0.000 0.000 0.449 48 G N 0.560 109.265 108.800 -0.158 0.000 2.480 48 G HA2 -0.275 3.688 3.960 0.005 0.000 0.216 48 G HA3 -0.275 3.688 3.960 0.005 0.000 0.216 48 G C 1.086 175.930 174.900 -0.092 0.000 1.200 48 G CA 1.439 46.484 45.100 -0.093 0.000 0.782 48 G HN 0.712 9.002 8.290 -0.000 0.000 0.554 49 D N -0.947 119.377 120.400 -0.127 0.000 2.369 49 D HA 0.062 4.705 4.640 0.005 0.000 0.211 49 D C 0.954 177.186 176.300 -0.115 0.000 1.077 49 D CA -0.446 53.495 54.000 -0.099 0.000 0.842 49 D CB -0.232 40.520 40.800 -0.080 0.000 0.947 49 D HN 0.358 8.728 8.370 -0.000 0.000 0.509 50 R N -0.208 120.177 120.500 -0.192 0.000 3.531 50 R HA -0.145 4.198 4.340 0.005 0.000 0.280 50 R C -0.193 176.078 176.300 -0.049 0.000 1.130 50 R CA 0.907 56.936 56.100 -0.119 0.000 0.757 50 R CB -2.882 27.452 30.300 0.057 0.000 1.218 50 R HN 0.495 8.765 8.270 -0.000 0.000 0.454 51 S N -1.594 114.011 115.700 -0.158 0.000 2.704 51 S HA 0.791 5.264 4.470 0.005 0.000 0.305 51 S C 0.065 174.635 174.600 -0.051 0.000 1.107 51 S CA -0.656 57.510 58.200 -0.057 0.000 0.993 51 S CB 2.749 65.897 63.200 -0.087 0.000 1.110 51 S HN 0.094 8.404 8.310 -0.000 0.000 0.534 52 T N 1.444 116.006 114.554 0.013 0.000 2.912 52 T HA 0.492 4.845 4.350 0.005 0.000 0.299 52 T C -1.749 172.847 174.700 -0.174 0.000 1.052 52 T CA -0.731 61.303 62.100 -0.109 0.000 0.996 52 T CB 1.410 70.134 68.868 -0.241 0.000 1.070 52 T HN 0.630 8.870 8.240 -0.000 0.000 0.465 53 D N 1.700 121.994 120.400 -0.177 0.000 2.198 53 D HA 0.402 5.045 4.640 0.005 0.000 0.245 53 D C -0.905 175.313 176.300 -0.138 0.000 1.079 53 D CA -0.036 53.960 54.000 -0.007 0.000 0.854 53 D CB 1.335 42.194 40.800 0.099 0.000 1.148 53 D HN 0.432 8.802 8.370 -0.000 0.000 0.456 54 Y N 0.127 120.530 120.300 0.172 0.000 2.446 54 Y HA 0.501 5.054 4.550 0.006 0.000 0.345 54 Y C 1.095 177.081 175.900 0.143 0.000 0.984 54 Y CA -0.378 57.807 58.100 0.142 0.000 1.058 54 Y CB 2.246 40.784 38.460 0.129 0.000 1.220 54 Y HN 0.654 8.934 8.280 -0.000 0.000 0.455 55 G N 1.749 110.711 108.800 0.271 0.000 2.725 55 G HA2 -0.286 3.677 3.960 0.005 0.000 0.220 55 G HA3 -0.286 3.677 3.960 0.005 0.000 0.220 55 G C 0.530 175.475 174.900 0.074 0.000 1.357 55 G CA -0.099 45.100 45.100 0.165 0.000 0.866 55 G HN 0.884 9.174 8.290 -0.000 0.000 0.548 56 I N -0.997 119.546 120.570 -0.045 0.000 2.361 56 I HA 0.025 4.198 4.170 0.005 0.000 0.251 56 I C 1.916 177.829 176.117 -0.340 0.000 1.133 56 I CA 1.721 62.875 61.300 -0.244 0.000 1.413 56 I CB -0.134 37.601 38.000 -0.443 0.000 1.073 56 I HN 0.374 8.584 8.210 -0.000 0.000 0.424 57 F N 0.784 120.754 119.950 0.033 0.000 2.664 57 F HA 0.240 4.770 4.527 0.005 0.000 0.303 57 F C 0.581 176.469 175.800 0.148 0.000 1.092 57 F CA -0.467 57.525 58.000 -0.013 0.000 1.305 57 F CB -0.120 38.868 39.000 -0.020 0.000 1.054 57 F HN -0.011 8.289 8.300 -0.000 0.000 0.565 58 Q N 1.154 121.145 119.800 0.318 0.000 2.453 58 Q HA -0.203 4.140 4.340 0.005 0.000 0.350 58 Q C -0.330 175.968 176.000 0.496 0.000 1.447 58 Q CA 0.606 56.616 55.803 0.346 0.000 0.968 58 Q CB -1.706 27.206 28.738 0.291 0.000 1.175 58 Q HN 0.461 8.731 8.270 -0.000 0.000 0.354 59 I N 1.306 122.157 120.570 0.468 0.000 2.371 59 I HA 0.102 4.275 4.170 0.005 0.000 0.290 59 I C 1.236 177.618 176.117 0.442 0.000 1.028 59 I CA -0.134 61.442 61.300 0.460 0.000 1.345 59 I CB 0.715 38.950 38.000 0.391 0.000 1.407 59 I HN 0.191 8.401 8.210 -0.000 0.000 0.501 60 N N 4.054 123.020 118.700 0.443 0.000 2.488 60 N HA -0.004 4.739 4.740 0.005 0.000 0.274 60 N C 1.046 176.739 175.510 0.304 0.000 1.111 60 N CA -0.054 53.207 53.050 0.351 0.000 0.974 60 N CB 1.251 39.926 38.487 0.314 0.000 1.089 60 N HN 0.710 9.090 8.380 -0.000 0.000 0.465 61 S N 3.451 119.298 115.700 0.243 0.000 2.507 61 S HA -0.104 4.369 4.470 0.005 0.000 0.235 61 S C 1.701 176.276 174.600 -0.042 0.000 0.988 61 S CA 0.416 58.720 58.200 0.174 0.000 0.944 61 S CB 0.012 63.387 63.200 0.291 0.000 0.762 61 S HN 0.703 9.013 8.310 -0.000 0.000 0.526 62 R N -0.226 120.144 120.500 -0.217 0.000 2.093 62 R HA 0.014 4.357 4.340 0.005 0.000 0.224 62 R C 1.085 176.929 176.300 -0.761 0.000 1.101 62 R CA 1.381 57.146 56.100 -0.557 0.000 0.979 62 R CB -0.085 29.693 30.300 -0.869 0.000 0.877 62 R HN 0.586 8.856 8.270 -0.000 0.000 0.441 63 Y N -3.253 116.866 120.300 -0.302 0.000 2.589 63 Y HA 0.178 4.730 4.550 0.004 0.000 0.271 63 Y C 1.072 176.544 175.900 -0.714 0.000 1.107 63 Y CA -0.425 57.271 58.100 -0.673 0.000 1.273 63 Y CB -0.006 37.733 38.460 -1.202 0.000 1.266 63 Y HN 0.023 8.303 8.280 -0.000 0.000 0.504 64 W N -0.275 121.089 121.300 0.107 0.000 2.915 64 W HA 0.339 5.002 4.660 0.004 0.000 0.276 64 W C 0.407 176.935 176.519 0.015 0.000 1.215 64 W CA -0.195 57.180 57.345 0.049 0.000 1.514 64 W CB 0.357 29.862 29.460 0.075 0.000 1.017 64 W HN -0.006 8.174 8.180 -0.000 0.000 0.598 65 c N -0.261 118.460 118.600 0.201 0.000 2.994 65 c HA 0.708 5.281 4.570 0.005 0.000 0.304 65 c C -0.630 173.480 174.090 0.033 0.000 1.273 65 c CA -1.287 55.103 56.329 0.102 0.000 1.537 65 c CB 1.054 43.618 42.510 0.091 0.000 2.001 65 c HN 0.169 8.399 8.230 -0.000 0.000 0.471 66 N N 0.788 119.487 118.700 -0.002 0.000 2.408 66 N HA 0.515 5.258 4.740 0.005 0.000 0.280 66 N C -0.046 175.448 175.510 -0.027 0.000 1.002 66 N CA -0.103 52.941 53.050 -0.010 0.000 0.907 66 N CB 1.245 39.730 38.487 -0.003 0.000 1.161 66 N HN 0.879 9.259 8.380 -0.000 0.000 0.488 67 D N 2.113 122.517 120.400 0.006 0.000 2.500 67 D HA 0.203 4.846 4.640 0.005 0.000 0.217 67 D C 1.169 177.491 176.300 0.037 0.000 1.159 67 D CA 0.322 54.332 54.000 0.017 0.000 0.828 67 D CB -0.305 40.556 40.800 0.101 0.000 1.039 67 D HN 0.710 9.080 8.370 -0.000 0.000 0.512 68 G N 2.233 111.048 108.800 0.025 0.000 2.412 68 G HA2 -0.457 3.506 3.960 0.005 0.000 0.252 68 G HA3 -0.457 3.506 3.960 0.005 0.000 0.252 68 G C 1.047 175.963 174.900 0.028 0.000 1.038 68 G CA 0.887 46.000 45.100 0.021 0.000 0.628 68 G HN 0.629 8.919 8.290 -0.000 0.000 0.531 69 K N 0.323 120.752 120.400 0.049 0.000 2.387 69 K HA 0.363 4.686 4.320 0.005 0.000 0.198 69 K C 0.049 176.686 176.600 0.061 0.000 1.022 69 K CA 0.553 56.872 56.287 0.053 0.000 1.128 69 K CB 0.307 32.844 32.500 0.062 0.000 0.853 69 K HN 0.227 8.477 8.250 -0.000 0.000 0.523 70 T N 4.053 118.634 114.554 0.045 0.000 2.744 70 T HA 0.279 4.632 4.350 0.005 0.000 0.291 70 T C -2.529 172.161 174.700 -0.018 0.000 0.957 70 T CA -1.544 60.569 62.100 0.021 0.000 1.002 70 T CB 1.418 70.286 68.868 0.001 0.000 0.919 70 T HN 0.077 8.317 8.240 -0.000 0.000 0.468 71 P HA 0.226 4.646 4.420 -0.000 0.000 0.269 71 P C 0.989 178.250 177.300 -0.065 0.000 1.215 71 P CA 0.124 63.206 63.100 -0.030 0.000 0.780 71 P CB 0.274 31.962 31.700 -0.020 0.000 0.898 72 G N 0.824 109.590 108.800 -0.058 0.000 2.402 72 G HA2 -0.154 3.809 3.960 0.005 0.000 0.300 72 G HA3 -0.154 3.809 3.960 0.005 0.000 0.300 72 G C 0.484 175.309 174.900 -0.125 0.000 0.987 72 G CA 0.228 45.283 45.100 -0.075 0.000 0.881 72 G HN 0.824 9.114 8.290 -0.000 0.000 0.512 73 A N -1.213 121.537 122.820 -0.117 0.000 2.371 73 A HA 0.769 5.091 4.320 0.005 0.000 0.257 73 A C 0.614 178.117 177.584 -0.135 0.000 1.089 73 A CA 0.437 52.380 52.037 -0.156 0.000 0.794 73 A CB 1.100 20.037 19.000 -0.104 0.000 1.029 73 A HN 1.271 9.421 8.150 -0.000 0.000 0.488 74 V N 0.861 120.667 119.914 -0.180 0.000 3.164 74 V HA 0.637 4.760 4.120 0.005 0.000 0.313 74 V C -0.401 175.586 176.094 -0.177 0.000 1.188 74 V CA -0.994 61.218 62.300 -0.145 0.000 1.058 74 V CB 2.182 33.930 31.823 -0.124 0.000 1.110 74 V HN 0.855 9.045 8.190 -0.000 0.000 0.453 75 N N -0.332 118.235 118.700 -0.222 0.000 2.653 75 N HA 0.638 5.381 4.740 0.005 0.000 0.261 75 N C 0.084 175.219 175.510 -0.626 0.000 1.216 75 N CA 0.320 53.163 53.050 -0.346 0.000 0.784 75 N CB 1.657 39.971 38.487 -0.290 0.000 1.327 75 N HN 0.831 9.211 8.380 -0.000 0.000 0.539 76 A N 1.799 124.400 122.820 -0.365 0.000 1.887 76 A HA 0.315 4.638 4.320 0.005 0.000 0.212 76 A C 1.857 179.479 177.584 0.063 0.000 1.198 76 A CA 1.295 53.230 52.037 -0.171 0.000 0.628 76 A CB -0.473 18.413 19.000 -0.190 0.000 0.847 76 A HN 0.550 8.700 8.150 -0.000 0.000 0.449 77 A N -1.884 121.084 122.820 0.246 0.000 2.014 77 A HA 0.123 4.446 4.320 0.005 0.000 0.218 77 A C 0.965 178.675 177.584 0.211 0.000 1.163 77 A CA 1.571 53.766 52.037 0.262 0.000 0.652 77 A CB -0.558 18.611 19.000 0.282 0.000 0.808 77 A HN 0.806 8.956 8.150 -0.000 0.000 0.449 78 H N -3.097 116.053 119.070 0.132 0.000 3.049 78 H HA -0.110 4.449 4.556 0.005 0.000 0.250 78 H C -0.222 175.140 175.328 0.057 0.000 1.219 78 H CA 0.572 56.666 56.048 0.077 0.000 1.117 78 H CB -2.020 27.778 29.762 0.060 0.000 1.251 78 H HN 0.450 8.730 8.280 -0.000 0.000 0.338 79 L N -0.511 120.788 121.223 0.125 0.000 2.416 79 L HA 0.467 4.810 4.340 0.005 0.000 0.263 79 L C 0.864 177.756 176.870 0.037 0.000 1.065 79 L CA -0.589 54.299 54.840 0.080 0.000 0.798 79 L CB 1.387 43.487 42.059 0.070 0.000 1.267 79 L HN 0.169 8.399 8.230 -0.000 0.000 0.467 80 S N -1.061 114.643 115.700 0.007 0.000 2.537 80 S HA 0.099 4.572 4.470 0.005 0.000 0.275 80 S C 0.948 175.490 174.600 -0.097 0.000 1.272 80 S CA -0.856 57.322 58.200 -0.037 0.000 1.050 80 S CB 1.016 64.197 63.200 -0.032 0.000 0.961 80 S HN 0.661 8.971 8.310 -0.000 0.000 0.496 81 c N 3.468 121.945 118.600 -0.206 0.000 2.419 81 c HA -0.028 4.545 4.570 0.005 0.000 0.283 81 c C 3.017 176.848 174.090 -0.432 0.000 1.373 81 c CA 1.068 57.121 56.329 -0.460 0.000 1.781 81 c CB -1.792 40.108 42.510 -1.015 0.000 1.886 81 c HN 0.993 9.223 8.230 -0.000 0.000 0.520 82 S N 1.041 116.588 115.700 -0.255 0.000 2.383 82 S HA -0.141 4.332 4.470 0.005 0.000 0.229 82 S C 2.048 176.608 174.600 -0.066 0.000 1.030 82 S CA 1.518 59.638 58.200 -0.133 0.000 1.002 82 S CB -0.276 62.880 63.200 -0.072 0.000 0.829 82 S HN 0.640 8.950 8.310 -0.000 0.000 0.467 83 A N 0.929 123.718 122.820 -0.051 0.000 2.076 83 A HA 0.087 4.410 4.320 0.005 0.000 0.220 83 A C 1.887 179.478 177.584 0.012 0.000 1.160 83 A CA 1.136 53.167 52.037 -0.010 0.000 0.653 83 A CB -0.578 18.423 19.000 0.001 0.000 0.801 83 A HN 0.613 8.763 8.150 -0.000 0.000 0.455 84 L N -0.988 120.238 121.223 0.005 0.000 2.612 84 L HA 0.178 4.521 4.340 0.005 0.000 0.230 84 L C 0.971 177.893 176.870 0.087 0.000 1.140 84 L CA 0.040 54.918 54.840 0.064 0.000 0.896 84 L CB -0.023 42.099 42.059 0.104 0.000 1.065 84 L HN 0.306 8.536 8.230 -0.000 0.000 0.447 85 L N -0.847 120.412 121.223 0.061 0.000 2.857 85 L HA 0.208 4.551 4.340 0.005 0.000 0.249 85 L C 0.551 177.456 176.870 0.057 0.000 1.172 85 L CA -0.130 54.759 54.840 0.081 0.000 0.980 85 L CB 0.217 42.331 42.059 0.091 0.000 1.299 85 L HN 0.290 8.520 8.230 -0.000 0.000 0.535 86 Q N -0.074 119.755 119.800 0.048 0.000 2.317 86 Q HA 0.059 4.401 4.340 0.005 0.000 0.229 86 Q C 0.079 176.110 176.000 0.052 0.000 0.984 86 Q CA -0.535 55.291 55.803 0.039 0.000 0.911 86 Q CB 1.293 30.051 28.738 0.032 0.000 1.217 86 Q HN 0.013 8.283 8.270 -0.000 0.000 0.501 87 D N 0.304 120.725 120.400 0.034 0.000 2.183 87 D HA -0.095 4.548 4.640 0.005 0.000 0.203 87 D C 0.208 176.554 176.300 0.077 0.000 0.969 87 D CA 0.897 54.913 54.000 0.027 0.000 0.842 87 D CB 0.060 40.842 40.800 -0.030 0.000 0.957 87 D HN 0.370 8.740 8.370 -0.000 0.000 0.484 88 N N 1.393 120.131 118.700 0.062 0.000 2.411 88 N HA 0.014 4.757 4.740 0.005 0.000 0.259 88 N C 0.886 176.442 175.510 0.076 0.000 1.103 88 N CA -0.138 52.956 53.050 0.074 0.000 0.954 88 N CB 0.793 39.303 38.487 0.037 0.000 1.085 88 N HN 0.115 8.495 8.380 -0.000 0.000 0.485 89 I N 1.388 122.011 120.570 0.090 0.000 3.749 89 I HA 0.185 4.358 4.170 0.005 0.000 0.314 89 I C 1.520 177.642 176.117 0.009 0.000 1.267 89 I CA -0.227 61.094 61.300 0.036 0.000 1.169 89 I CB -0.042 37.933 38.000 -0.041 0.000 1.009 89 I HN 0.343 8.553 8.210 -0.000 0.000 0.444 90 A N 1.954 124.777 122.820 0.005 0.000 1.908 90 A HA -0.221 4.101 4.320 0.005 0.000 0.218 90 A C 1.919 179.493 177.584 -0.017 0.000 1.181 90 A CA 2.275 54.301 52.037 -0.018 0.000 0.627 90 A CB -0.577 18.415 19.000 -0.012 0.000 0.818 90 A HN 0.503 8.653 8.150 -0.000 0.000 0.445 91 D N -0.155 120.249 120.400 0.006 0.000 2.144 91 D HA 0.013 4.655 4.640 0.005 0.000 0.200 91 D C 2.214 178.533 176.300 0.031 0.000 0.978 91 D CA 1.380 55.389 54.000 0.015 0.000 0.833 91 D CB -0.446 40.370 40.800 0.025 0.000 0.961 91 D HN 0.434 8.804 8.370 -0.000 0.000 0.470 92 A N 0.648 123.504 122.820 0.060 0.000 1.933 92 A HA -0.112 4.211 4.320 0.005 0.000 0.218 92 A C 2.495 180.150 177.584 0.118 0.000 1.175 92 A CA 0.965 53.083 52.037 0.135 0.000 0.628 92 A CB -0.616 18.482 19.000 0.163 0.000 0.814 92 A HN 0.138 8.288 8.150 -0.000 0.000 0.444 93 V N -0.341 119.587 119.914 0.024 0.000 2.379 93 V HA -0.190 3.933 4.120 0.005 0.000 0.245 93 V C 3.034 178.984 176.094 -0.241 0.000 1.044 93 V CA 1.766 63.974 62.300 -0.153 0.000 1.036 93 V CB -0.981 30.735 31.823 -0.178 0.000 0.664 93 V HN 0.604 8.794 8.190 -0.000 0.000 0.453 94 A N -0.119 122.616 122.820 -0.142 0.000 1.933 94 A HA -0.110 4.213 4.320 0.005 0.000 0.218 94 A C 2.382 179.899 177.584 -0.111 0.000 1.175 94 A CA 2.044 54.001 52.037 -0.133 0.000 0.628 94 A CB -0.640 18.324 19.000 -0.060 0.000 0.814 94 A HN 0.560 8.710 8.150 -0.000 0.000 0.444 95 A N -0.202 122.583 122.820 -0.059 0.000 1.897 95 A HA 0.238 4.560 4.320 0.005 0.000 0.215 95 A C 2.496 179.996 177.584 -0.141 0.000 1.181 95 A CA 1.830 53.846 52.037 -0.034 0.000 0.620 95 A CB -0.982 18.053 19.000 0.059 0.000 0.821 95 A HN 1.022 9.172 8.150 -0.000 0.000 0.443 96 A N -0.059 122.666 122.820 -0.158 0.000 1.933 96 A HA -0.165 4.158 4.320 0.005 0.000 0.218 96 A C 2.098 179.586 177.584 -0.159 0.000 1.175 96 A CA 1.828 53.764 52.037 -0.169 0.000 0.628 96 A CB -0.417 18.215 19.000 -0.614 0.000 0.814 96 A HN 0.546 8.696 8.150 -0.000 0.000 0.444 97 K N -0.929 119.275 120.400 -0.327 0.000 2.057 97 K HA -0.167 4.155 4.320 0.005 0.000 0.207 97 K C 2.323 178.883 176.600 -0.066 0.000 1.049 97 K CA 1.492 57.573 56.287 -0.343 0.000 0.931 97 K CB -0.142 31.917 32.500 -0.735 0.000 0.714 97 K HN 0.340 8.590 8.250 -0.000 0.000 0.440 98 R N 1.440 121.865 120.500 -0.124 0.000 2.081 98 R HA -0.093 4.250 4.340 0.005 0.000 0.235 98 R C 1.858 177.971 176.300 -0.313 0.000 1.131 98 R CA 1.322 57.371 56.100 -0.086 0.000 0.960 98 R CB -0.805 29.491 30.300 -0.007 0.000 0.856 98 R HN -0.037 8.233 8.270 -0.000 0.000 0.436 99 V N 0.708 120.216 119.914 -0.677 0.000 2.332 99 V HA -0.229 3.894 4.120 0.005 0.000 0.248 99 V C 2.177 177.990 176.094 -0.469 0.000 1.055 99 V CA 1.888 63.499 62.300 -1.148 0.000 1.038 99 V CB -0.608 30.500 31.823 -1.191 0.000 0.651 99 V HN 0.467 8.657 8.190 -0.000 0.000 0.450 100 V N -1.903 117.922 119.914 -0.149 0.000 3.573 100 V HA 0.066 4.189 4.120 0.005 0.000 0.270 100 V C 2.077 178.187 176.094 0.027 0.000 1.221 100 V CA 1.005 63.296 62.300 -0.015 0.000 1.163 100 V CB -0.969 30.927 31.823 0.122 0.000 0.847 100 V HN 0.391 8.581 8.190 -0.000 0.000 0.468 101 R N 0.351 120.876 120.500 0.042 0.000 2.236 101 R HA 0.067 4.410 4.340 0.005 0.000 0.208 101 R C 0.131 176.452 176.300 0.034 0.000 1.036 101 R CA 0.555 56.690 56.100 0.059 0.000 1.001 101 R CB -0.058 30.299 30.300 0.096 0.000 0.896 101 R HN 0.547 8.817 8.270 -0.000 0.000 0.464 102 D N 0.416 120.835 120.400 0.031 0.000 2.339 102 D HA 0.027 4.670 4.640 0.005 0.000 0.245 102 D C -1.335 174.960 176.300 -0.009 0.000 1.115 102 D CA -1.858 52.163 54.000 0.036 0.000 0.917 102 D CB 0.753 41.598 40.800 0.075 0.000 1.192 102 D HN -0.084 8.286 8.370 -0.000 0.000 0.428 103 P HA -0.224 4.196 4.420 -0.000 0.000 0.220 103 P C 1.061 178.338 177.300 -0.039 0.000 1.144 103 P CA 1.153 64.238 63.100 -0.026 0.000 0.800 103 P CB 0.435 32.123 31.700 -0.019 0.000 0.772 104 Q N -0.502 119.272 119.800 -0.044 0.000 2.297 104 Q HA 0.047 4.390 4.340 0.005 0.000 0.204 104 Q C 1.342 177.288 176.000 -0.089 0.000 0.962 104 Q CA 0.868 56.638 55.803 -0.054 0.000 0.879 104 Q CB -0.404 28.301 28.738 -0.055 0.000 0.947 104 Q HN 0.219 8.489 8.270 -0.000 0.000 0.462 105 G N 1.002 109.740 108.800 -0.103 0.000 2.574 105 G HA2 -0.399 3.564 3.960 0.005 0.000 0.286 105 G HA3 -0.399 3.564 3.960 0.005 0.000 0.286 105 G C 0.499 175.283 174.900 -0.194 0.000 1.212 105 G CA 0.186 45.198 45.100 -0.146 0.000 0.979 105 G HN 0.463 8.753 8.290 -0.000 0.000 0.557 106 I N 1.412 121.775 120.570 -0.346 0.000 2.756 106 I HA 0.032 4.205 4.170 0.005 0.000 0.262 106 I C 2.673 178.646 176.117 -0.241 0.000 1.225 106 I CA 1.244 62.280 61.300 -0.439 0.000 1.472 106 I CB -0.182 37.149 38.000 -1.114 0.000 1.094 106 I HN 0.473 8.683 8.210 -0.000 0.000 0.454 107 R N 0.450 120.853 120.500 -0.163 0.000 2.328 107 R HA -0.040 4.303 4.340 0.005 0.000 0.207 107 R C 2.196 178.550 176.300 0.091 0.000 1.056 107 R CA 0.784 56.945 56.100 0.101 0.000 1.016 107 R CB -0.279 30.078 30.300 0.095 0.000 0.872 107 R HN 0.407 8.677 8.270 -0.000 0.000 0.471 108 A N 0.651 123.447 122.820 -0.039 0.000 2.024 108 A HA -0.128 4.195 4.320 0.005 0.000 0.220 108 A C 0.384 177.890 177.584 -0.130 0.000 1.164 108 A CA 0.625 52.556 52.037 -0.176 0.000 0.643 108 A CB -0.142 18.590 19.000 -0.447 0.000 0.806 108 A HN 0.284 8.434 8.150 -0.000 0.000 0.451 109 W N 0.032 121.373 121.300 0.070 0.000 2.316 109 W HA 0.381 5.043 4.660 0.005 0.000 0.308 109 W C 0.650 177.268 176.519 0.164 0.000 1.106 109 W CA -0.774 56.647 57.345 0.128 0.000 1.262 109 W CB 1.187 30.735 29.460 0.146 0.000 1.233 109 W HN -0.019 8.161 8.180 -0.000 0.000 0.447 110 V N 3.695 123.798 119.914 0.316 0.000 2.490 110 V HA -0.306 3.817 4.120 0.005 0.000 0.250 110 V C 2.295 178.507 176.094 0.197 0.000 1.061 110 V CA 2.409 64.836 62.300 0.212 0.000 1.064 110 V CB -1.055 30.848 31.823 0.134 0.000 0.670 110 V HN 0.722 8.912 8.190 -0.000 0.000 0.461 111 A N -0.925 122.037 122.820 0.237 0.000 2.019 111 A HA -0.275 4.048 4.320 0.005 0.000 0.219 111 A C 1.923 179.574 177.584 0.113 0.000 1.164 111 A CA 1.801 53.927 52.037 0.148 0.000 0.644 111 A CB -0.829 18.288 19.000 0.194 0.000 0.805 111 A HN 0.747 8.897 8.150 -0.000 0.000 0.449 112 W N 0.659 122.008 121.300 0.081 0.000 2.381 112 W HA -0.140 4.522 4.660 0.005 0.000 0.301 112 W C 2.236 178.749 176.519 -0.009 0.000 1.205 112 W CA 1.815 59.175 57.345 0.025 0.000 1.285 112 W CB -0.114 29.377 29.460 0.052 0.000 1.133 112 W HN 0.258 8.438 8.180 -0.000 0.000 0.521 113 R N 0.069 120.594 120.500 0.041 0.000 2.092 113 R HA -0.142 4.201 4.340 0.005 0.000 0.231 113 R C 1.955 178.116 176.300 -0.231 0.000 1.119 113 R CA 1.773 57.797 56.100 -0.127 0.000 0.970 113 R CB -0.641 29.697 30.300 0.063 0.000 0.864 113 R HN 0.153 8.423 8.270 -0.000 0.000 0.440 114 N N 0.556 119.150 118.700 -0.176 0.000 2.135 114 N HA -0.122 4.621 4.740 0.005 0.000 0.186 114 N C 1.183 176.502 175.510 -0.319 0.000 1.027 114 N CA 1.329 54.255 53.050 -0.208 0.000 0.849 114 N CB 0.002 38.389 38.487 -0.166 0.000 1.002 114 N HN 0.336 8.716 8.380 -0.000 0.000 0.425 115 R N -1.171 119.075 120.500 -0.424 0.000 2.535 115 R HA 0.395 4.737 4.340 0.005 0.000 0.323 115 R C 0.403 176.434 176.300 -0.449 0.000 0.979 115 R CA 0.007 55.789 56.100 -0.529 0.000 1.120 115 R CB -0.328 29.401 30.300 -0.952 0.000 1.306 115 R HN 0.133 8.403 8.270 -0.000 0.000 0.540 116 c N -0.013 118.243 118.600 -0.574 0.000 2.854 116 c HA 0.151 4.724 4.570 0.005 0.000 0.524 116 c C 1.056 174.660 174.090 -0.811 0.000 1.332 116 c CA -0.050 55.905 56.329 -0.624 0.000 2.553 116 c CB 0.181 42.202 42.510 -0.816 0.000 3.360 116 c HN 0.533 8.763 8.230 -0.000 0.000 0.541 117 Q N 2.238 121.261 119.800 -1.296 0.000 2.286 117 Q HA 0.015 4.357 4.340 0.005 0.000 0.290 117 Q C -0.028 175.721 176.000 -0.418 0.000 1.049 117 Q CA 0.995 56.164 55.803 -1.057 0.000 0.923 117 Q CB -0.195 27.960 28.738 -0.972 0.000 1.183 117 Q HN 0.669 8.939 8.270 -0.000 0.000 0.383 118 N N 1.890 120.459 118.700 -0.217 0.000 2.721 118 N HA -0.251 4.492 4.740 0.005 0.000 0.249 118 N C -1.063 174.392 175.510 -0.093 0.000 1.072 118 N CA 0.570 53.558 53.050 -0.102 0.000 0.710 118 N CB -0.526 37.910 38.487 -0.084 0.000 0.993 118 N HN 0.571 8.951 8.380 -0.000 0.000 0.547 119 R N -0.076 120.369 120.500 -0.091 0.000 2.867 119 R HA 0.312 4.655 4.340 0.005 0.000 0.268 119 R C -1.166 175.142 176.300 0.013 0.000 1.014 119 R CA -0.850 55.222 56.100 -0.047 0.000 0.946 119 R CB 1.183 31.444 30.300 -0.065 0.000 1.208 119 R HN 0.002 8.272 8.270 -0.000 0.000 0.477 120 D N 1.113 121.533 120.400 0.032 0.000 2.339 120 D HA 0.100 4.742 4.640 0.005 0.000 0.241 120 D C 0.751 177.117 176.300 0.110 0.000 1.183 120 D CA -0.170 53.864 54.000 0.057 0.000 0.859 120 D CB 1.195 42.014 40.800 0.032 0.000 1.067 120 D HN 0.324 8.694 8.370 -0.000 0.000 0.484 121 V N 1.798 121.816 119.914 0.173 0.000 3.542 121 V HA 0.211 4.334 4.120 0.005 0.000 0.296 121 V C 1.849 178.117 176.094 0.289 0.000 1.364 121 V CA -0.104 62.403 62.300 0.344 0.000 1.118 121 V CB -0.343 31.713 31.823 0.387 0.000 0.972 121 V HN 0.385 8.575 8.190 -0.000 0.000 0.430 122 R N 1.995 122.578 120.500 0.138 0.000 2.117 122 R HA -0.230 4.113 4.340 0.005 0.000 0.243 122 R C 2.410 178.738 176.300 0.047 0.000 1.143 122 R CA 2.163 58.320 56.100 0.095 0.000 0.968 122 R CB -0.450 29.881 30.300 0.053 0.000 0.863 122 R HN 0.879 9.149 8.270 -0.000 0.000 0.444 123 Q N -0.061 119.706 119.800 -0.055 0.000 2.248 123 Q HA -0.227 4.116 4.340 0.005 0.000 0.208 123 Q C 1.139 177.021 176.000 -0.197 0.000 0.984 123 Q CA 1.748 57.447 55.803 -0.173 0.000 0.875 123 Q CB -0.489 28.061 28.738 -0.314 0.000 0.910 123 Q HN 0.458 8.728 8.270 -0.000 0.000 0.433 124 Y N 1.023 121.380 120.300 0.095 0.000 2.439 124 Y HA -0.041 4.511 4.550 0.004 0.000 0.292 124 Y C 2.210 178.155 175.900 0.074 0.000 1.130 124 Y CA 1.071 59.236 58.100 0.108 0.000 1.254 124 Y CB 0.366 38.917 38.460 0.152 0.000 1.000 124 Y HN 0.234 8.514 8.280 -0.000 0.000 0.554 125 V N -3.864 116.150 119.914 0.166 0.000 3.477 125 V HA 0.229 4.352 4.120 0.005 0.000 0.297 125 V C 0.308 176.437 176.094 0.059 0.000 1.433 125 V CA -0.403 61.960 62.300 0.106 0.000 1.052 125 V CB -0.193 31.697 31.823 0.111 0.000 0.895 125 V HN -0.094 8.096 8.190 -0.000 0.000 0.438 126 Q N 1.855 121.680 119.800 0.041 0.000 2.300 126 Q HA 0.503 4.846 4.340 0.005 0.000 0.280 126 Q C 1.355 177.365 176.000 0.016 0.000 1.033 126 Q CA 1.768 57.584 55.803 0.023 0.000 0.903 126 Q CB 0.614 29.357 28.738 0.008 0.000 1.195 126 Q HN 0.965 9.235 8.270 -0.000 0.000 0.386 127 G N 1.691 110.500 108.800 0.015 0.000 2.179 127 G HA2 -0.316 3.647 3.960 0.005 0.000 0.260 127 G HA3 -0.316 3.647 3.960 0.005 0.000 0.260 127 G C 0.804 175.710 174.900 0.010 0.000 0.977 127 G CA 0.280 45.386 45.100 0.010 0.000 0.641 127 G HN 0.697 8.987 8.290 -0.000 0.000 0.533 128 c N 0.446 119.054 118.600 0.014 0.000 2.594 128 c HA 0.538 5.111 4.570 0.005 0.000 0.265 128 c C 2.315 176.411 174.090 0.010 0.000 1.351 128 c CA 0.765 57.100 56.329 0.010 0.000 1.744 128 c CB -0.858 41.658 42.510 0.010 0.000 1.890 128 c HN 2.108 10.338 8.230 -0.000 0.000 0.551 129 G N 1.207 110.016 108.800 0.014 0.000 2.182 129 G HA2 -0.138 3.825 3.960 0.005 0.000 0.248 129 G HA3 -0.138 3.825 3.960 0.005 0.000 0.248 129 G C -0.032 174.878 174.900 0.015 0.000 1.042 129 G CA 0.521 45.629 45.100 0.013 0.000 0.775 129 G HN 0.898 9.188 8.290 -0.000 0.000 0.501 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 8.190 8.190 -0.000 0.000 0.556